PRD_002338
Summary
| Name: | N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide |
| Formula: | C33 H42 N8 O4 S2 |
| Formal charge: | 0 |
| Fomular weight: | 678.868 |
| Component type: | NON-POLYMER |
| Polymer sequences: | HCI, KCJ, VAL, KCM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(1~{S},2~{S})-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-3-methyl-2-[[(2~{S})-2-(3-phenylpropanoylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(\N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4 |
| InChI | InChI | 1.03 | InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | AHZGKBJWEMYHLE-NSIYGSDQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cscn3)NC(=O)CCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)O)NC(=O)C(Cc3cscn3)NC(=O)CCc4ccccc4 |
